The Flexible Rare Event Sampling Harness System (FRESHS)

We present the software package FRESHS (http://www.freshs.org) for parallel simulation of rare events using sampling techniques from the ‘splitting’ family of methods. Initially, Forward Flux Sampling (FFS) and Stochastic Process Rare Event Sampling (SPRES) have been implemented. These two methods together make rare event sampling available for both quasi-static and full non-equilibrium regimes. Our framework provides a plugin system for software implementing the underlying physics of the system of interest. At present, example plugins exist for our framework to steer the popular MD packages GROMACS, LAMMPS and ESPResSo, but due to the simple interface of our plugin system, it is also easy to attach other simulation software or self-written code. Use of our framework does not require recompilation of the simulation program. The modular structure allows the flexible implementation of further sampling methods or physics engines and creates a basis for objective comparison of different sampling algorithms.     

Using organizational influence processes to overcome IS implementation barriers: lessons from a longitudinal case study of SPI implementation

A fundamental tenet of the information systems (IS) discipline holds that: (a) a lack of formal power and influence over the organization targeted for change, (b) weak support from top management, and (c) organizational memories of prior failures are barriers to implementation success. Our research, informed by organization influence, compellingly illustrates that such conditions do not necessarily doom a project to failure. In this paper, we present an analysis of how an IS implementation team designed and enacted a coordinated strategy of organizational influence to achieve implementation success despite these barriers. Our empirical analysis also found that technology implementation and change is largely an organizational influence process (OIP), and thus technical-rational approaches alone are inadequate for achieving success. Our findings offer managers important insights into how they can design and enact OIPs to effectively manage IS implementation. Further, we show how the theory of organizational influence can enhance understanding of IS implementation dynamics and advance the development of a theory of effective IS change agentry.     

Comparative characterization of particle emissions from asbestos and non-asbestos cement roof slates

The first aim of this study was to characterise total and size-fractionated particulate matter (PM) aerosol, including fibres, released from the processing operations of cement roofing slates. The second aim was to compare particle emissions from asbestos-cement and non-asbestos cement sheets, with respect to total and size-fractionated particulate matter as well as fibres emissions. Asbestos and cellulose-based cement sheets were compared during slate treatment processes, namely crushing, rubbing, rasping and scrubbing. Generated PM and fibres were classified by a variety of methods (PM_2.5 and PM₁₀ cyclones, aerodynamic particle spectrometer and optical particle counter). A substantial variation in the mass of generated particles has been noticed, both within each PM fraction and between different treatment processes. The PM₁₀/PM_total concentration ratio ranged from 70 to 98% and PM_2.5/PM_total ratio equalled to ∼20%. The new generation non-asbestos sheets produced three times higher PM emissions than asbestos-cement sheets during crushing operation. Particle size distribution of number concentrations was mostly bimodal (two modes at 0.5 and 2.5 μm). With respect to fibres, the release of cellulose fibres from non-asbestos slates was from 1.8 to 13 times lower in comparison with asbestos fibres. At the same time, cellulose fibre length was 1.4–1.6 times lower. Hence, new generation non-asbestos roofing slates were proved to be less hazardous from the point of view of fibre release, but more hazardous with respect to total particle release.     

Ultrasonic atomization of highly viscous biodegradable oils for MQL applications

Journal of Mechanical Science and Technology - This paper establishes the vibrating-mesh ultrasonic mist-generation of highly viscous biodegradable oils as a novel implementation for MQL (minimum...     

An Iterative O‐Methyltransferase Catalyzes 1,11‐Dimethylation of Aspergillus fumigatus Fumaric Acid Amides

S‐adenosyl‐l ‐methionine (SAM)‐dependent methyltransfer is a common biosynthetic strategy to modify natural products. We investigated the previously uncharacterized Aspergillus fumigatus methyltransferase FtpM, which is encoded next to the bimodular fumaric acid amide synthetase FtpA. Structure elucidation of two new A. fumigatus natural products, the 1,11‐dimethyl esters of fumaryl‐l ‐tyrosine and fumaryl‐l ‐phenylalanine, together with ftpM gene disruption suggested that FtpM catalyzes iterative methylation. Final evidence that a single enzyme repeatedly acts on fumaric acid amides came from an in vitro biochemical investigation with recombinantly produced FtpM. Size‐exclusion chromatography indicated that this methyltransferase is active as a dimer. As ftpA and ftpM homologues are found clustered in other fungi, we expect our work will help to identify and annotate natural product biosynthesis genes in various species.     

Multicriteria optimization as enabler for Sustainable Ceramic Matrix Composites

Over the past 40 years, development of Ceramic Matrix Composites (CMCs) has focused mainly on the improvement of material performance and optimization of cost-efficient production routes. Recently, more fields of application have opened up for CMCs, in which environmental impacts are relevant. These impacts have barely been investigated so far but receive growing interest due to increasing awareness of the environmental consequences. Our innovative approach frames material properties in relation to environmental impacts (e.g., global warming potential in CO₂ emission) by varying process parameters to balance optimum performance against environmental considerations. First, the process of wet filament winding has been investigated up to the Carbon Fiber Reinforced Plastic (CFRP) state by changing both the curing and tempering temperatures. During the production of CFRP plates, mass and energy flows were tracked in each step. Three point-bending and interlaminar shear tests have been performed on the resulting samples to identify basic mechanical properties. The environmental impacts are determined by a cradle-to-gate Life Cycle Assessment (LCA), using the software SimaPro. The resulting tradeoffs between mechanical properties and environmental impacts show nonlinear behavior, thus revealing optimum points above which improved mechanical properties are associated with significantly higher CO₂ emissions.     

Gallium gradients in Cu(In,Ga)Se2 thin‐film solar cells

The gallium gradient in Cu(In,Ga)Se₂ (CIGS) layers, which forms during the two industrially relevant deposition routes, the sequential and co‐evaporation processes, plays a key role in the device performance of CIGS thin‐film modules. In this contribution, we present a comprehensive study on the formation, nature, and consequences of gallium gradients in CIGS solar cells. The formation of gallium gradients is analyzed in real time during a rapid selenization process by in situ X‐ray measurements. In addition, the gallium grading of a CIGS layer grown with an in‐line co‐evaporation process is analyzed by means of depth profiling with mass spectrometry. This gallium gradient of a real solar cell served as input data for device simulations. Depth‐dependent occurrence of lateral inhomogeneities on the µm scale in CIGS deposited by the co‐evaporation process was investigated by highly spatially resolved luminescence measurements on etched CIGS samples, which revealed a dependence of the optical bandgap, the quasi‐Fermi level splitting, transition levels, and the vertical gallium gradient. Transmission electron microscopy analyses of CIGS cross‐sections point to a difference in gallium content in the near surface region of neighboring grains. Migration barriers for a copper‐vacancy‐mediated indium and gallium diffusion in CuInSe₂ and CuGaSe₂ were calculated using density functional theory. The migration barrier for the In_Cu antisite in CuGaSe₂ is significantly lower compared with the Ga_Cu antisite in CuInSe₂, which is in accordance with the experimentally observed Ga gradients in CIGS layers grown by co‐evaporation and selenization processes. Copyright © 2014 John Wiley & Sons, Ltd.